methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate

C20H23N5O7 — CID 95560754

IUPACmethyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O7/c1-31-20(30)12(6-10-2-4-11(27)5-3-10)24-17-14-18(22-8-21-17)25(9-23-14)19-16(29)15(28)13(7-26)32-19/h2-5,8-9,12-13,15-16,19,26-29H,6-7H2,1H3,(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1
InChIKeyIAFABBREOBOBKV-BPAMBQHCSA-N
MW445.43 g/mol
LogP-0.66
Rot. Bonds7

About methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 95560754) has the molecular formula C20H23N5O7 and a molecular weight of 445.43 g/mol. Its IUPAC name is methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID95560754
Molecular FormulaC20H23N5O7
Molecular Weight445.43 g/mol
Exact Mass445.16
IUPAC Namemethyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H23N5O7/c1-31-20(30)12(6-10-2-4-11(27)5-3-10)24-17-14-18(22-8-21-17)25(9-23-14)19-16(29)15(28)13(7-26)32-19/h2-5,8-9,12-13,15-16,19,26-29H,6-7H2,1H3,(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1
InChIKeyIAFABBREOBOBKV-BPAMBQHCSA-N
XLogP-0.66
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.43
LogP ≤ 5-0.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

(2R,3S,4R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754541
(2S)-2-[[9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 162464181
2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
CID 14803430
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
[(2R,3S,4R,5R)-5-[6-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 54173228
(2R,3S,5R)-2-[6-(1,2-diphenylethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267752
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol
CID 5284425
(2R,3R,5R)-2-[6-[di(cyclobutyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162704193
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
(2S)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 137395227
(2R)-2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 137395073

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate (CID 95560754) is methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is IAFABBREOBOBKV-BPAMBQHCSA-N. The full InChI is InChI=1S/C20H23N5O7/c1-31-20(30)12(6-10-2-4-11(27)5-3-10)24-17-14-18(22-8-21-17)25(9-23-14)19-16(29)15(28)13(7-26)32-19/h2-5,8-9,12-13,15-16,19,26-29H,6-7H2,1H3,(H,21,22,24)/t12-,13+,15+,16+,19+/m0/s1.
What are the key properties of methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 445.43 g/mol, XLogP of -0.66, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 95560754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).